Re: [lammps-users] FEP calculation on charged cluster
Agilio Padua <agilio.padua@...24...>
Tue, 21 Nov 2017 17:27:56 +0100
I was trying to understand your problem but have some questions about your setup:
Is your system kept charge neutral during the FEP calculation? There can be large long range effects if not.
I don’t understand what is the unperturbed state: charges +1 or QEQ charges? If the latter, what are the typical values?